4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

C24H25NO4S2 — CID 91424324

About 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 91424324) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 91424324
• Molecular Formula: C24H25NO4S2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.12
• IUPAC Name: 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: CCCc1ccc(-c2ccc(C=C3SC(=S)N(C4CCC(C(=O)O)CC4)C3=O)o2)cc1
• InChI: InChI=1S/C24H25NO4S2/c1-2-3-15-4-6-16(7-5-15)20-13-12-19(29-20)14-21-22(26)25(24(30)31-21)18-10-8-17(9-11-18)23(27)28/h4-7,12-14,17-18H,2-3,8-11H2,1H3,(H,27,28)
• InChIKey: OSXIFSJEPDAYKL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 91424324) is 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is CCCc1ccc(-c2ccc(C=C3SC(=S)N(C4CCC(C(=O)O)CC4)C3=O)o2)cc1.

What is the InChIKey of 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is OSXIFSJEPDAYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-2-3-15-4-6-16(7-5-15)20-13-12-19(29-20)14-21-22(26)25(24(30)31-21)18-10-8-17(9-11-18)23(27)28/h4-7,12-14,17-18H,2-3,8-11H2,1H3,(H,27,28).

What are the key properties of 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 455.60 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91424324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).